1-[bis(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene

• ChemBase编号: 83541
• 分子式: C19H10N6O12
• 平均质量: 514.3157
• 单一同位素质量: 514.03566979
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C19H10N6O12/c26-20(27)10-1-4-13(16(7-10)23(32)33)19(14-5-2-11(21(28)29)8-17(14)24(34)35)15-6-3-12(22(30)31)9-18(15)25(36)37/h1-9,19H
• InChIKey: OLARKHXGKLRWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
• IUPAC传统名: 1-[bis(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
• 别名: 1-[di(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene

登记号

• MDL号: MFCD00101994
• PubChem SID: 162070658
• PubChem CID: 197795

理论计算性质

• Acid pKa: 18.543028
• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 5.125768
• LogD (pH = 7.4): 5.125768
• Log P: 5.125768
• 摩尔折射率: 124.387 cm^3
• 极化性: 43.043976 Å^3
• 极化表面积: 274.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false